2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one

C19H18N2O2S — CID 7390011

IUPAC2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCCC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-3-17(22)13(2)24-19-20-16-12-8-7-11-15(16)18(23)21(19)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyBEDKTUDQVXUREP-ZDUSSCGKSA-N
MW338.43 g/mol
LogP3.85
Rot. Bonds5

About 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one

2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one (PubChem CID 7390011) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
PubChem CID7390011
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one
SMILESCCC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C19H18N2O2S/c1-3-17(22)13(2)24-19-20-16-12-8-7-11-15(16)18(23)21(19)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1
InChIKeyBEDKTUDQVXUREP-ZDUSSCGKSA-N
XLogP3.85
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
N-naphthalen-1-yl-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23970506
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
trimethyl-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropyl]azanium
CID 27432
2-[3-(4-butylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 42970537
N-(2-fluorophenyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanamide
CID 23886561
(2S)-N-(ethylcarbamoyl)-2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2638342
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 16532216
2-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoylamino]benzamide
CID 23914651
(2S)-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 7253261
ethyl (2R)-2-(6-iodo-4-oxo-3-phenylquinazolin-2-yl)sulfanylpropanoate
CID 27137096
(2R)-2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 8661975

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The IUPAC name of 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one (CID 7390011) is 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The canonical SMILES for 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one is CCC(=O)[C@H](C)Sc1nc2ccccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
The InChIKey is BEDKTUDQVXUREP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-3-17(22)13(2)24-19-20-16-12-8-7-11-15(16)18(23)21(19)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one?
2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one has a molecular weight of 338.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-3-oxopentan-2-yl]sulfanyl-3-phenylquinazolin-4-one is sourced from PubChem (CID 7390011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).